(4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate

C25H25N3O6 — CID 142737142

IUPAC(4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
SMILESCOc1cc(N(C)C)cc(OC)c1/C=C/C=C/C=C(\C#N)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H25N3O6/c1-27(2)21-14-23(32-3)22(24(15-21)33-4)9-7-5-6-8-19(16-26)25(29)34-17-18-10-12-20(13-11-18)28(30)31/h5-15H,17H2,1-4H3/b6-5+,9-7+,19-8+
InChIKeyKCAJIGOCVZADDW-TWNLVBSTSA-N
MW463.49 g/mol
LogP4.44
Rot. Bonds10

About (4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate

(4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate (PubChem CID 142737142) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
PubChem CID142737142
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name(4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
SMILESCOc1cc(N(C)C)cc(OC)c1/C=C/C=C/C=C(\C#N)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H25N3O6/c1-27(2)21-14-23(32-3)22(24(15-21)33-4)9-7-5-6-8-19(16-26)25(29)34-17-18-10-12-20(13-11-18)28(30)31/h5-15H,17H2,1-4H3/b6-5+,9-7+,19-8+
InChIKeyKCAJIGOCVZADDW-TWNLVBSTSA-N
XLogP4.44
TPSA114.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
CID 142737143
benzyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
CID 142737144
methyl 2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate
CID 142737135
2-(4-chlorobenzoyl)-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienenitrile
CID 142742563
ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate
CID 86274946
(4-nitrophenyl)methyl 3-(dimethylamino)benzoate
CID 2365158
(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534321
(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 21381687
2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 4224032
(4-nitrophenyl)methyl 2,4-dimethoxy-6-[(4-nitrophenyl)methoxy]benzoate
CID 162354063
(4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate
CID 140966954
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate?
The IUPAC name of (4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate (CID 142737142) is (4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate.
What is the SMILES notation for (4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate?
The canonical SMILES for (4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate is COc1cc(N(C)C)cc(OC)c1/C=C/C=C/C=C(\C#N)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate?
The InChIKey is KCAJIGOCVZADDW-TWNLVBSTSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-27(2)21-14-23(32-3)22(24(15-21)33-4)9-7-5-6-8-19(16-26)25(29)34-17-18-10-12-20(13-11-18)28(30)31/h5-15H,17H2,1-4H3/b6-5+,9-7+,19-8+.
What are the key properties of (4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate?
(4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate has a molecular weight of 463.49 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2E,4E,6E)-2-cyano-7-[4-(dimethylamino)-2,6-dimethoxyphenyl]hepta-2,4,6-trienoate is sourced from PubChem (CID 142737142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).